Drug Information

Drug ID:  NPD6304
Drug Name:  
Molecular Formula:  C25H30N4O9S2
Canonical SMILES:  O=C([C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N=C([C@@H](c1ccccc1)N)O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C
Standard InCHI:  InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/t14?,15-,16-,17+,18+,21-/m1/s1
Standard InCHIKey:  OPYGFNJSCUDTBT-WWLRNLOPSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6304

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 0.8618 NPC468984
Intermediate Similarity 0.784 NPC13470
Intermediate Similarity 0.7702 NPC322878
Intermediate Similarity 0.7278 NPC300315
Intermediate Similarity 0.7278 NPC286551
Intermediate Similarity 0.7178 NPC89489
Intermediate Similarity 0.7175 NPC315388
Intermediate Similarity 0.7111 NPC326407
Intermediate Similarity 0.7111 NPC317725
Intermediate Similarity 0.7111 NPC318930
Intermediate Similarity 0.7111 NPC317362
Intermediate Similarity 0.7041 NPC105717
Intermediate Similarity 0.7006 NPC314388
Intermediate Similarity 0.7006 NPC315283
Remote Similarity 0.6964 NPC313867
Remote Similarity 0.6964 NPC315266
Remote Similarity 0.6964 NPC316008
Remote Similarity 0.6923 NPC314358
Remote Similarity 0.6914 NPC130309
Remote Similarity 0.6905 NPC476978
Remote Similarity 0.6807 NPC471265
Remote Similarity 0.6807 NPC471264
Remote Similarity 0.6802 NPC283783
Remote Similarity 0.6786 NPC263493
Remote Similarity 0.6786 NPC269398
Remote Similarity 0.6765 NPC471680
Remote Similarity 0.6727 NPC287401
Remote Similarity 0.6707 NPC127741
Remote Similarity 0.6706 NPC52748
Remote Similarity 0.6705 NPC2501
Remote Similarity 0.6705 NPC469903
Remote Similarity 0.6687 NPC6975
Remote Similarity 0.6687 NPC141050
Remote Similarity 0.6686 NPC329761
Remote Similarity 0.6686 NPC225648
Remote Similarity 0.6667 NPC202521
Remote Similarity 0.6667 NPC209509
Remote Similarity 0.6667 NPC475168
Remote Similarity 0.6667 NPC98424
Remote Similarity 0.6667 NPC7817
Remote Similarity 0.6667 NPC5620
Remote Similarity 0.6667 NPC178662
Remote Similarity 0.6667 NPC470884
Remote Similarity 0.6667 NPC92784
Remote Similarity 0.6667 NPC476133
Remote Similarity 0.6647 NPC161069
Remote Similarity 0.6647 NPC240848
Remote Similarity 0.6647 NPC77905
Remote Similarity 0.6628 NPC262077
Remote Similarity 0.6607 NPC68865
Remote Similarity 0.6604 NPC476990
Remote Similarity 0.6599 NPC477527
Remote Similarity 0.6591 NPC122590
Remote Similarity 0.659 NPC145113
Remote Similarity 0.6568 NPC132636
Remote Similarity 0.6562 NPC71684
Remote Similarity 0.6561 NPC470544
Remote Similarity 0.6556 NPC469902
Remote Similarity 0.6554 NPC470902
Remote Similarity 0.6552 NPC471820
Remote Similarity 0.6552 NPC471821
Remote Similarity 0.655 NPC139326
Remote Similarity 0.6543 NPC22746
Remote Similarity 0.6538 NPC472923
Remote Similarity 0.6536 NPC326349
Remote Similarity 0.6536 NPC324850
Remote Similarity 0.6536 NPC323336
Remote Similarity 0.6529 NPC163392
Remote Similarity 0.6529 NPC239762
Remote Similarity 0.6522 NPC252878
Remote Similarity 0.6519 NPC470545
Remote Similarity 0.6514 NPC129666
Remote Similarity 0.6503 NPC101719
Remote Similarity 0.65 NPC200964
Remote Similarity 0.6494 NPC83790
Remote Similarity 0.6494 NPC311658
Remote Similarity 0.6494 NPC138775
Remote Similarity 0.6494 NPC128237
Remote Similarity 0.6491 NPC469427
Remote Similarity 0.6491 NPC469426
Remote Similarity 0.6491 NPC168113
Remote Similarity 0.6485 NPC473322
Remote Similarity 0.6481 NPC46427
Remote Similarity 0.6478 NPC470546
Remote Similarity 0.6477 NPC329731
Remote Similarity 0.6477 NPC4910
Remote Similarity 0.6464 NPC469901
Remote Similarity 0.6453 NPC197682
Remote Similarity 0.6453 NPC176226
Remote Similarity 0.6447 NPC59827
Remote Similarity 0.6447 NPC184933
Remote Similarity 0.6446 NPC200589
Remote Similarity 0.6444 NPC297145
Remote Similarity 0.6444 NPC197743
Remote Similarity 0.6442 NPC222466
Remote Similarity 0.6441 NPC162104
Remote Similarity 0.6433 NPC476259
Remote Similarity 0.6432 NPC473000
Remote Similarity 0.6424 NPC319766
Remote Similarity 0.6415 NPC254088
Remote Similarity 0.6409 NPC469898
Remote Similarity 0.6407 NPC255447
Remote Similarity 0.6404 NPC56685
Remote Similarity 0.6404 NPC473341
Remote Similarity 0.6404 NPC262166
Remote Similarity 0.6391 NPC248283
Remote Similarity 0.6374 NPC471527
Remote Similarity 0.6369 NPC246079
Remote Similarity 0.6352 NPC239357
Remote Similarity 0.6344 NPC469904
Remote Similarity 0.6335 NPC153554
Remote Similarity 0.6327 NPC329961
Remote Similarity 0.6327 NPC122427
Remote Similarity 0.6324 NPC15068
Remote Similarity 0.6313 NPC5194
Remote Similarity 0.6313 NPC261934
Remote Similarity 0.631 NPC475204
Remote Similarity 0.631 NPC475123
Remote Similarity 0.6307 NPC135121
Remote Similarity 0.6296 NPC477462
Remote Similarity 0.6294 NPC477526
Remote Similarity 0.629 NPC63040
Remote Similarity 0.6289 NPC197470
Remote Similarity 0.6287 NPC111428
Remote Similarity 0.6286 NPC477217
Remote Similarity 0.6286 NPC201244
Remote Similarity 0.6284 NPC473003
Remote Similarity 0.6281 NPC477638
Remote Similarity 0.6281 NPC477632
Remote Similarity 0.6278 NPC473002
Remote Similarity 0.627 NPC210377
Remote Similarity 0.627 NPC5719
Remote Similarity 0.627 NPC217804
Remote Similarity 0.627 NPC63931
Remote Similarity 0.627 NPC22883
Remote Similarity 0.6263 NPC469900
Remote Similarity 0.6257 NPC300443
Remote Similarity 0.625 NPC81026
Remote Similarity 0.625 NPC285926
Remote Similarity 0.625 NPC315276
Remote Similarity 0.625 NPC14672
Remote Similarity 0.6244 NPC477636
Remote Similarity 0.6243 NPC307357
Remote Similarity 0.6243 NPC268841
Remote Similarity 0.6243 NPC46098
Remote Similarity 0.6237 NPC61004
Remote Similarity 0.623 NPC62104
Remote Similarity 0.623 NPC1390
Remote Similarity 0.623 NPC473001
Remote Similarity 0.6222 NPC202198
Remote Similarity 0.6218 NPC477637
Remote Similarity 0.6203 NPC474584
Remote Similarity 0.6196 NPC302169
Remote Similarity 0.6193 NPC266741
Remote Similarity 0.6183 NPC189116
Remote Similarity 0.6181 NPC165538
Remote Similarity 0.6181 NPC477631
Remote Similarity 0.6164 NPC35850
Remote Similarity 0.6164 NPC276949
Remote Similarity 0.6162 NPC241794
Remote Similarity 0.6154 NPC473580
Remote Similarity 0.6154 NPC475196
Remote Similarity 0.6138 NPC46009
Remote Similarity 0.6129 NPC327481
Remote Similarity 0.6126 NPC471165
Remote Similarity 0.6125 NPC33742
Remote Similarity 0.6108 NPC469243
Remote Similarity 0.6103 NPC470112
Remote Similarity 0.6103 NPC470903
Remote Similarity 0.6103 NPC167763
Remote Similarity 0.6095 NPC469666
Remote Similarity 0.6089 NPC477639
Remote Similarity 0.6085 NPC129486
Remote Similarity 0.6084 NPC175726
Remote Similarity 0.6084 NPC474082
Remote Similarity 0.6082 NPC472999
Remote Similarity 0.6077 NPC233702
Remote Similarity 0.6075 NPC68650
Remote Similarity 0.6073 NPC137627
Remote Similarity 0.6071 NPC477937
Remote Similarity 0.6066 NPC244509
Remote Similarity 0.6054 NPC24617
Remote Similarity 0.6043 NPC471053
Remote Similarity 0.6043 NPC471051
Remote Similarity 0.6043 NPC471052
Remote Similarity 0.6042 NPC26108
Remote Similarity 0.6041 NPC299806
Remote Similarity 0.6041 NPC96016
Remote Similarity 0.604 NPC239660
Remote Similarity 0.604 NPC106235
Remote Similarity 0.6038 NPC110602
Remote Similarity 0.6038 NPC31385
Remote Similarity 0.6038 NPC75726
Remote Similarity 0.6038 NPC329011
Remote Similarity 0.6034 NPC16188
Remote Similarity 0.6032 NPC302597
Remote Similarity 0.6023 NPC476989
Remote Similarity 0.6022 NPC475544
Remote Similarity 0.6022 NPC114806
Remote Similarity 0.6022 NPC324081

Drug Structure

External Identifiers

TTD   DNAP001506
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   56841010
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  594.15
ALogP  -1.2534
MLogP  2.56
XLogP  1.058
HDA  13
HBD  2
Rotatable Bonds  15
TPSA  219.65
RO5 Violation  1